2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid

C11H11N5O2S2 — CID 54488391

IUPAC2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid
SMILESCC(C(=O)O)C(=S)Nc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C11H11N5O2S2/c1-6(10(17)18)9(19)12-7-3-2-4-8(5-7)16-11(20)13-14-15-16/h2-6H,1H3,(H,12,19)(H,17,18)(H,13,15,20)
InChIKeyXTZNRFSXABYPQY-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.78
Rot. Bonds4

About 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid

2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid (PubChem CID 54488391) has the molecular formula C11H11N5O2S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid
PubChem CID54488391
Molecular FormulaC11H11N5O2S2
Molecular Weight309.38 g/mol
Exact Mass309.04
IUPAC Name2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid
SMILESCC(C(=O)O)C(=S)Nc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C11H11N5O2S2/c1-6(10(17)18)9(19)12-7-3-2-4-8(5-7)16-11(20)13-14-15-16/h2-6H,1H3,(H,12,19)(H,17,18)(H,13,15,20)
InChIKeyXTZNRFSXABYPQY-UHFFFAOYSA-N
XLogP1.78
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea
CID 22943071
N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid
CID 161247333
3-[4-(2-formylhydrazinyl)anilino]-N-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]propanamide
CID 20661676
1-phenyl-2H-tetrazole-5-thione
CID 161213940
2-[N-(carboxymethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]acetic acid
CID 12038853
1-(3-tert-butylphenyl)-2H-tetrazole-5-thione
CID 121300551
1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
CID 58944418
2,2,3,3-tetrafluoro-4-oxo-4-[2-[4-[[3-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]hydrazinyl]butanoic acid
CID 22895435
N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide
CID 59814910
1-(2,6-dimethylphenyl)-1-[3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propyl]aziridin-1-ium-2-carboxylic acid
CID 58859011
1-[3-(aminomethyl)phenyl]-2H-tetrazole-5-thione
CID 174603332
1-[3-[2-[methyl(pyrrolidin-1-yl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
CID 20612964

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid?
The IUPAC name of 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid (CID 54488391) is 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid?
The canonical SMILES for 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid is CC(C(=O)O)C(=S)Nc1cccc(-n2[nH]nnc2=S)c1.
What is the InChIKey of 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid?
The InChIKey is XTZNRFSXABYPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S2/c1-6(10(17)18)9(19)12-7-3-2-4-8(5-7)16-11(20)13-14-15-16/h2-6H,1H3,(H,12,19)(H,17,18)(H,13,15,20).
What are the key properties of 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid?
2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid has a molecular weight of 309.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid is sourced from PubChem (CID 54488391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).